Figure 3.

The initial configurations for molecular dynamic simulations consisting of LC3-I protein and EGCG molecular in the water solvated system. LC3-I protein inserted in pure water marked as the control system: (a) control-i, in the C-terminal region of two LC3-I proteins faced each other; (b) control-ii system, in the N-terminal region of two LC3-I proteins faced each other. Ten EGCG molecules were randomly placed into (a) and (b) systems, yielding two corresponding EGCG+ system: (c) EGCG-i and (d) EGCG-ii, respectively. For clarity, water molecules and ions are not shown. Two LC3-I protein are shown as light green and light blue NewCartoon representation. EGCG molecules colored by element, carbon atoms are gray, oxygen atoms are red, and hydrogen atoms are white